CID 1981

Acemetacin

Structural Information

Molecular Formula
C21H18ClNO6
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O
InChI
InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKey
FSQKKOOTNAMONP-UHFFFAOYSA-N
Compound name
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

164
References

24727
Patents

415.08228 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.08956 192.7
[M+Na]+ 438.07150 202.2
[M-H]- 414.07500 198.9
[M+NH4]+ 433.11610 204.9
[M+K]+ 454.04544 197.8
[M+H-H2O]+ 398.07954 185.4
[M+HCOO]- 460.08048 207.9
[M+CH3COO]- 474.09613 221.5
[M+Na-2H]- 436.05695 191.2
[M]+ 415.08173 202.6
[M]- 415.08283 202.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe